MMsINC Database Search


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MMsINC code: MMs00711420

Type: Neutral
Formula: C₁₆H₂₀NO₅P

SMILES:

P(OC)(OC)(=O)C(Nc1ccc(OC)cc1)c1ccc(O)cc1

InChI:

InChI=1/C16H20NO5P/c1-20-15-10-6-13(7-11-15)17-16(23(19,21-2)22-3)12-4-8-14(18)9-5-12/h4-11,16-18H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.419 kcal/mol

Physical Properties
Molecular Weight: 337.312 g/mol	logS: -2.53924	SlogP: 3.0227	Reactive groups: 0

Topological Properties
Globularity: 0.145978	Sterimol/B1: 2.74541	Sterimol/B2: 4.43542	Sterimol/B3: 5.18462
Sterimol/B4: 6.47868	Sterimol/L: 16.1867

Surface and Volume Properties
Accessible surface: 587.051	Positive charged surface: 420.587	Negative charged surface: 166.464	Volume: 313.125
Hydrophobic surface: 496.03	Hydrophilic surface: 91.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.